2-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid

C19H19ClO4S — CID 90465633

IUPAC2-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid
SMILESCC1(C)Cc2cc(Cl)cc(COc3cccc(SCC(=O)O)c3)c2O1
InChIInChI=1S/C19H19ClO4S/c1-19(2)9-12-6-14(20)7-13(18(12)24-19)10-23-15-4-3-5-16(8-15)25-11-17(21)22/h3-8H,9-11H2,1-2H3,(H,21,22)
InChIKeyXEXMHNJYWCEIPB-UHFFFAOYSA-N
MW378.88 g/mol
LogP4.81
Rot. Bonds6

About 2-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid

2-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid (PubChem CID 90465633) has the molecular formula C19H19ClO4S and a molecular weight of 378.88 g/mol. Its IUPAC name is 2-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid
PubChem CID90465633
Molecular FormulaC19H19ClO4S
Molecular Weight378.88 g/mol
Exact Mass378.07
IUPAC Name2-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid
SMILESCC1(C)Cc2cc(Cl)cc(COc3cccc(SCC(=O)O)c3)c2O1
InChIInChI=1S/C19H19ClO4S/c1-19(2)9-12-6-14(20)7-13(18(12)24-19)10-23-15-4-3-5-16(8-15)25-11-17(21)22/h3-8H,9-11H2,1-2H3,(H,21,22)
InChIKeyXEXMHNJYWCEIPB-UHFFFAOYSA-N
XLogP4.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]sulfanylbutanoic acid
CID 121447388
2-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid
CID 58566730
2-[3-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid
CID 90465681
(2R)-2-[[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]methylsulfanyl]propanoic acid
CID 144026812
(2R)-2-[[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid
CID 144298320
3-[6-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid
CID 121447377
(E)-3-[3-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid
CID 10182173
Methyl 3-[3-(5-chloro-2-phenylmethoxyphenyl)-2-hydroxypropyl]sulfanylpropanoate
CID 20028748
2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid
CID 58566454
(2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-(4-methylphenyl)sulfanylpentan-2-ol
CID 58933185
(2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-ol
CID 58933187
2-Ethylhexyl 3-[(5-chloro-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]propanoate
CID 59581229

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid (CID 90465633) is 2-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid is CC1(C)Cc2cc(Cl)cc(COc3cccc(SCC(=O)O)c3)c2O1.
What is the InChIKey of 2-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid?
The InChIKey is XEXMHNJYWCEIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO4S/c1-19(2)9-12-6-14(20)7-13(18(12)24-19)10-23-15-4-3-5-16(8-15)25-11-17(21)22/h3-8H,9-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid?
2-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid has a molecular weight of 378.88 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid is sourced from PubChem (CID 90465633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).